April 17, 2015 — Using CADES compute and data resources, researchers are linking DOE experimental and computational facilities to uncover stacking faults in double-layered perovskite. Here is the title and blurb to use on the webpage: Researchers use machine learning to find useful structural properties in neutron and x-ray data. A team of ORNL researchers is using the lab’s Compute and Data Environment for Science (CADES) to analyze large volumes of neutron and x-ray scattering data to find and identify these defects—a first step to greatly reducing time researchers spend on comparing and contrasting scattering data to identify connections between structure and function.
True structure of pnictide 122 superconductors revealed
April 13, 2015 — High-resolution microscopy revealed an unexpected room-temperature crystal structure of the ‘122’ Ba(Fe1-xCox)2As2 superconductors, with domains similar to those in ferroelectrics but with nanometer size.
New model predicts formation of stable high-entropy alloys
April 09, 2015 — Researchers devised a model that can predict which combinations of 5 or more elements will form new “high-entropy alloys.” This work, which utilizes values obtained from data mining of high-throughput calculations of binary compounds, requires no experimental or empirically derived input and advances capabilities for “materials by design.
Atomic-Scale Observations Aid Mesoscale Catalyst Design
April 08, 2015 — Two phases of Mo-V-O–based oxides, M1 and M2, are promising catalysts for direct conversion of propane to acrylonitrile and are believed to act synergistically. Researchers engineered the mesoscale structure of M1- and M2-phase oxides to amplify these effects, greatly improving selectivity for propane ammoxidation.
Technique Recovers Atomic Resolution in Spectrum Images
April 08, 2015 — Researchers have demonstrated a technique for obtaining atomic-resolution information from spectrum images of thick specimens of MnFePSi compounds, which are promising for ecofriendly refrigeration. This technique allows the quantitative examination of specimens for which atomic-resolution spectroscopic analysis was previously impossible.